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IBS-ZINC02272086

 MMsINC code: MMs01820493
Type: Ionized
Formula: C12H24NO3+
SMILES:   O(C(=O)C)C1CC[NH+](CC1C)CCOCC
InChI:   InChI=1/C12H23NO3/c1-4-15-8-7-13-6-5-12(10(2)9-13)16-11(3)14/h10,12H,4-9H2,1-3H3/p+1/t10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.328 g/mol  logS: -1.10357  SlogP: -0.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18518  Sterimol/B1: 2.18994  Sterimol/B2: 3.51822  Sterimol/B3: 5.09844
  Sterimol/B4: 6.89567  Sterimol/L: 14.1112 
 
 Surface and Volume Properties
  Accessible surface: 497.34  Positive charged surface: 394.771  Negative charged surface: 102.569  Volume: 248
  Hydrophobic surface: 401.68  Hydrophilic surface: 95.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01820492
IBS-ZINC02272086